4-(4-nitrophenoxy)-1-(4-phenoxyphenoxy)butan-2-one

C22H19NO6 — CID 23790586

IUPAC4-(4-nitrophenoxy)-1-(4-phenoxyphenoxy)butan-2-one
SMILESO=C(CCOc1ccc([N+](=O)[O-])cc1)COc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H19NO6/c24-18(14-15-27-19-8-6-17(7-9-19)23(25)26)16-28-20-10-12-22(13-11-20)29-21-4-2-1-3-5-21/h1-13H,14-16H2
InChIKeyLHFOGWURCLBSLW-UHFFFAOYSA-N
MW393.40 g/mol
LogP4.80
Rot. Bonds10

About 4-(4-nitrophenoxy)-1-(4-phenoxyphenoxy)butan-2-one

4-(4-nitrophenoxy)-1-(4-phenoxyphenoxy)butan-2-one (PubChem CID 23790586) has the molecular formula C22H19NO6 and a molecular weight of 393.40 g/mol. Its IUPAC name is 4-(4-nitrophenoxy)-1-(4-phenoxyphenoxy)butan-2-one.

Molecular Properties

Compound Name4-(4-nitrophenoxy)-1-(4-phenoxyphenoxy)butan-2-one
PubChem CID23790586
Molecular FormulaC22H19NO6
Molecular Weight393.40 g/mol
Exact Mass393.12
IUPAC Name4-(4-nitrophenoxy)-1-(4-phenoxyphenoxy)butan-2-one
SMILESO=C(CCOc1ccc([N+](=O)[O-])cc1)COc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H19NO6/c24-18(14-15-27-19-8-6-17(7-9-19)23(25)26)16-28-20-10-12-22(13-11-20)29-21-4-2-1-3-5-21/h1-13H,14-16H2
InChIKeyLHFOGWURCLBSLW-UHFFFAOYSA-N
XLogP4.80
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-nitrophenoxy)-3-phenylpropan-2-one
CID 61031518
3-(4-nitrophenoxy)propanoate
CID 6993075
1-methoxy-3-(4-nitrophenoxy)propan-2-one
CID 107508000
1-(2-fluorophenyl)-3-(4-nitrophenoxy)propan-2-one
CID 61031387
2-(4-nitrophenoxy)-N-phenylacetamide
CID 923397
2-(4-nitrophenoxy)-N'-phenylacetohydrazide
CID 739659
N'-[2-(4-nitrophenoxy)acetyl]-2-phenylacetohydrazide
CID 922307
N-(2,2-diphenylethyl)-2-(4-nitrophenoxy)acetamide
CID 41161668
1-(4-nitrophenoxy)-3-phenoxypropan-2-ol
CID 10493641
acetyl 3-(4-nitrophenoxy)propanoate
CID 174384250
isothiocyanic acid;1-nitro-4-phenoxybenzene
CID 87949800
(4-nitrophenyl) 3-(2-phenoxyethoxy)benzoate
CID 23012126

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrophenoxy)-1-(4-phenoxyphenoxy)butan-2-one?
The IUPAC name of 4-(4-nitrophenoxy)-1-(4-phenoxyphenoxy)butan-2-one (CID 23790586) is 4-(4-nitrophenoxy)-1-(4-phenoxyphenoxy)butan-2-one.
What is the SMILES notation for 4-(4-nitrophenoxy)-1-(4-phenoxyphenoxy)butan-2-one?
The canonical SMILES for 4-(4-nitrophenoxy)-1-(4-phenoxyphenoxy)butan-2-one is O=C(CCOc1ccc([N+](=O)[O-])cc1)COc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 4-(4-nitrophenoxy)-1-(4-phenoxyphenoxy)butan-2-one?
The InChIKey is LHFOGWURCLBSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO6/c24-18(14-15-27-19-8-6-17(7-9-19)23(25)26)16-28-20-10-12-22(13-11-20)29-21-4-2-1-3-5-21/h1-13H,14-16H2.
What are the key properties of 4-(4-nitrophenoxy)-1-(4-phenoxyphenoxy)butan-2-one?
4-(4-nitrophenoxy)-1-(4-phenoxyphenoxy)butan-2-one has a molecular weight of 393.40 g/mol, XLogP of 4.80, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenoxy)-1-(4-phenoxyphenoxy)butan-2-one is sourced from PubChem (CID 23790586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).